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Na2CaTbHf4O12

Alexandria ALEX

Alex-ID: agm011235271 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na2CaTbHf4O12
Alex-ID
agm011235271
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
262.13
ų
Cell a
5.6922
Å
Cell b
5.6922
Å
Cell c
9.8717
Å
α angle
74.12
°
β angle
74.12
°
γ angle
59.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CaTbHf4O12
Na
2.00 · 10.0%
Ca
1.00 · 5.0%
Tb
1.00 · 5.0%
Hf
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0756
eV/atom
Formation energy
-3.5182
eV/atom
Corrected total energy
-178.9480
eV
Raw total energy
-170.5205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.6812
Total magnetisation
1.0925
μB

Additional Information

Prototype ID

ABC2D4E12_1_spg8

Decomposition

NaTbHf2O6 CaHfO3 Na2HfO3 NaO4 HfO2

Computed at

2024-03-17 19:22:27.358456

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011235271).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm011235271
data_agm011235271
_cell_length_a     5.69217
_cell_length_b     5.69217
_cell_length_c     9.87166
_cell_angle_alpha  74.11587
_cell_angle_beta   74.11587
_cell_angle_gamma  59.73409
_cell_volume       262.13347
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.88793 0.61109 0.24789 1.00000
  Na2 Na 0.38891 0.11207 0.75211 1.00000
  Ca1 Ca 0.59723 0.40277 0.00000 1.00000
  Tb1 Tb 0.09657 0.90343 0.50000 1.00000
  Hf1 Hf 0.99942 0.75233 0.87685 1.00000
  Hf2 Hf 0.49674 0.25282 0.37333 1.00000
  Hf3 Hf 0.24767 0.00058 0.12315 1.00000
  Hf4 Hf 0.74718 0.50326 0.62667 1.00000
  O1 O 0.97710 0.53988 0.74163 1.00000
  O2 O 0.46012 0.02290 0.25837 1.00000
  O3 O 0.16509 0.39727 0.02376 1.00000
  O4 O 0.68553 0.89483 0.52167 1.00000
  O5 O 0.60273 0.83491 0.97624 1.00000
  O6 O 0.10517 0.31447 0.47833 1.00000
  O7 O 0.86842 0.08728 0.71100 1.00000
  O8 O 0.35976 0.58872 0.21801 1.00000
  O9 O 0.41128 0.64024 0.78199 1.00000
  O10 O 0.91272 0.13158 0.28900 1.00000
  O11 O 0.00733 0.99267 0.00000 1.00000
  O12 O 0.49658 0.50342 0.50000 1.00000
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